1633
  -OEChem-11191917273D

 46 49  0     1  0  0  0  0  0999 V2000
    2.0493    2.3009    0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2726    0.9228   -0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -0.2518    0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2885   -0.0536   -0.2092 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627    1.9089   -0.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    0.0300   -0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0962    1.0570    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -1.4574    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -0.6413    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892    0.9657   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6947   -1.1770    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -0.3505   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -0.3475    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -0.5382    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    1.5552   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    0.7932   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    0.6450    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -1.4360   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.5490    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -1.5318   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -1.5895   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572    0.7563   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6578    0.0374   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797   -1.6550   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599   -0.4920   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -0.1546   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471    1.7957   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    1.4102    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -2.2685    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -1.7958   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -0.2132    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -1.7050    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026    1.9332   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700    0.6905   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3241   -2.0649    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -0.9158    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    1.4936    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -2.2178   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    2.8508    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    1.3109    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -2.3801   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -2.4888   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    1.6541   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1900   -0.8107    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707   -2.6162   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.5687   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
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  4 23  1  0  0  0  0
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 25 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02058

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AZGZGRJOCKSSHA-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
[H]N1C(=O)C(CC2=CC=C(C=C2)N2CCN(CC2)C=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)

> <INCHI_KEY>
AZGZGRJOCKSSHA-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O2

> <MOLECULAR_WEIGHT>
335.3996

> <EXACT_MASS>
335.163376931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09274210095385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(2-oxo-2,3-dihydro-1H-indol-3-yl)methyl]phenyl}piperazine-1-carbaldehyde

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.326768170333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.339450483283745

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.316854164757341

> <JCHEM_PKA_STRONGEST_BASIC>
3.329415269055932

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
99.11480000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

$$$$